Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -338.054259 |
Energy at 298.15K | |
HF Energy | -337.427246 |
Nuclear repulsion energy | 224.098996 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3374 | 3374 | 0.35 | |||
2 | A1 | 1951 | 1951 | 466.15 | |||
3 | A1 | 1659 | 1659 | 0.08 | |||
4 | A1 | 1199 | 1199 | 52.72 | |||
5 | A1 | 1080 | 1080 | 95.02 | |||
6 | A1 | 850 | 850 | 29.90 | |||
7 | A1 | 738 | 738 | 5.87 | |||
8 | A2 | 845 | 845 | 0.00 | |||
9 | A2 | 551 | 551 | 0.00 | |||
10 | B1 | 772 | 772 | 7.01 | |||
11 | B1 | 723 | 723 | 105.31 | |||
12 | B1 | 227 | 227 | 4.03 | |||
13 | B2 | 3344 | 3344 | 5.24 | |||
14 | B2 | 1375 | 1375 | 4.98 | |||
15 | B2 | 1046 | 1046 | 77.86 | |||
16 | B2 | 1014 | 1014 | 73.64 | |||
17 | B2 | 889 | 889 | 0.09 | |||
18 | B2 | 525 | 525 | 0.00 |
A | B | C |
---|---|---|
0.29990 | 0.13269 | 0.09199 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.816 |
O2 | 0.000 | 0.000 | 2.016 |
O3 | 0.000 | 1.139 | -0.019 |
O4 | 0.000 | -1.139 | -0.019 |
C5 | 0.000 | 0.668 | -1.369 |
C6 | 0.000 | -0.668 | -1.369 |
H7 | 0.000 | 1.407 | -2.148 |
H8 | 0.000 | -1.407 | -2.148 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1995 | 1.4126 | 1.4126 | 2.2848 | 2.2848 | 3.2810 | 3.2810 | O2 | 1.1995 | 2.3320 | 2.3320 | 3.4498 | 3.4498 | 4.3948 | 4.3948 | O3 | 1.4126 | 2.3320 | 2.2782 | 1.4294 | 2.2555 | 2.1455 | 3.3186 | O4 | 1.4126 | 2.3320 | 2.2782 | 2.2555 | 1.4294 | 3.3186 | 2.1455 | C5 | 2.2848 | 3.4498 | 1.4294 | 2.2555 | 1.3362 | 1.0737 | 2.2164 | C6 | 2.2848 | 3.4498 | 2.2555 | 1.4294 | 1.3362 | 2.2164 | 1.0737 | H7 | 3.2810 | 4.3948 | 2.1455 | 3.3186 | 1.0737 | 2.2164 | 2.8137 | H8 | 3.2810 | 4.3948 | 3.3186 | 2.1455 | 2.2164 | 1.0737 | 2.8137 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.014 | C1 | O4 | C6 | 107.014 | |
O2 | C1 | O3 | 126.255 | O2 | C1 | O4 | 126.255 | |
O3 | C1 | O4 | 107.490 | O3 | C5 | C6 | 109.240 | |
O3 | C5 | H7 | 117.281 | O4 | C6 | C5 | 109.240 | |
O4 | C6 | H8 | 117.281 | C5 | C6 | H8 | 133.479 | |
C6 | C5 | H7 | 133.479 |